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- ChemComp-PEF: DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PEF
NameName: di-palmitoyl-3-sn-phosphatidylethanolamine
Synonyms: 3-[AMINOETHYLPHOSPHORYL]-[1,2-DI-PALMITOYL]-SN-GLYCEROL
Commentphospholipid*YM

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Chemical information

Composition
Formula: C37H74NO8P / Number of atoms: 121 / Formula weight: 691.959 / Formal charge: 0
Others

1eys

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PEF / Model coordinates PDB-ID: 1EYS
History
Create componentMay 24, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / DrugBank / HMDB / LipidMaps / Metabolights / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / SwissLipids / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

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InChI

InChI 1.03InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1

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InChIKey

InChI 1.03SLKDGVPOSSLUAI-PGUFJCEWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dihexadecanoate
OpenEye OEToolkits 1.5.0[(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-hexadecanoyloxy-propan-2-yl] hexadecanoate

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